N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C21H23NO6 — CID 102377841

IUPACN-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCC(=O)N(CCCOc1ccc2c(c1)OCO2)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23NO6/c1-15(23)22(12-17-13-25-18-5-2-3-6-20(18)28-17)9-4-10-24-16-7-8-19-21(11-16)27-14-26-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyJGMHQAJRMCXWBR-KRWDZBQOSA-N
MW385.42 g/mol
LogP2.87
Rot. Bonds7

About N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 102377841) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID102377841
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCC(=O)N(CCCOc1ccc2c(c1)OCO2)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23NO6/c1-15(23)22(12-17-13-25-18-5-2-3-6-20(18)28-17)9-4-10-24-16-7-8-19-21(11-16)27-14-26-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyJGMHQAJRMCXWBR-KRWDZBQOSA-N
XLogP2.87
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-methylpropan-1-amine
CID 59144891
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)propan-1-amine;hydrochloride
CID 139774391
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601900
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 51144843
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 102377841) is N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CC(=O)N(CCCOc1ccc2c(c1)OCO2)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is JGMHQAJRMCXWBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO6/c1-15(23)22(12-17-13-25-18-5-2-3-6-20(18)28-17)9-4-10-24-16-7-8-19-21(11-16)27-14-26-19/h2-3,5-8,11,17H,4,9-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 385.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxy)propyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 102377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).